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Geometry for CH3COCCH (3-butyn-2-one) 1A' CS

1910171554
InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3 INChIKey=XRGPFNGLRSIPSA-UHFFFAOYSA-N

HF/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4883 0.7203 0.0000   1.2146 1.1219 0.0000
C2 0.0000 0.5032 0.0000   0.4683 -0.1840 0.0000
O3 -0.7908 1.3831 0.0000   0.9982 -1.2418 0.0000
C4 -0.4329 -0.9007 0.0000   -0.9966 -0.0736 0.0000
C5 -0.7511 -2.0388 0.0000   -2.1723 0.0464 0.0000
H6 1.6985 1.7785 0.0000   2.2764 0.9305 0.0000
H7 1.9257 0.2516 0.8737   0.9383 1.7003 0.8737
H8 1.9257 0.2516 -0.8737   0.9383 1.7003 -0.8737
H9 -1.0488 -3.0501 0.0000   -3.2224 0.1391 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 C5 H6 H7 H8 H9
C1 1.5041 2.3736 2.5137 3.5535 1.0789 1.0837 1.0837 4.5445
C2 1.5041 1.1831 1.4691 2.6507 2.1240 2.1295 2.1295 3.7049
O3 2.3736 1.1831 2.3117 3.4222 2.5205 3.0697 3.0697 4.4407
C4 2.5137 1.4691 2.3117 1.1818 3.4236 2.7666 2.7666 2.2359
C5 3.5535 2.6507 3.4222 1.1818 4.5357 3.6297 3.6297 1.0542
H6 1.0789 2.1240 2.5205 3.4236 4.5357 1.7739 1.7739 5.5555
H7 1.0837 2.1295 3.0697 2.7666 3.6297 1.7739 1.7474 4.5290
H8 1.0837 2.1295 3.0697 2.7666 3.6297 1.7739 1.7474 4.5290
H9 4.5445 3.7049 4.4407 2.2359 1.0542 5.5555 4.5290 4.5290
Maximum atom distance is 5.5555Å between atoms H6 and H9.
picture of 3-butyn-2-one
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 123.649 C1 C2 C4 115.437
C2 C4 C5 178.481 O3 C2 C4 120.914
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.530 C2 C1 H7 109.692
C2 C1 H8 109.692 C4 C5 H9 179.218
H6 C1 H7 110.219 H6 C1 H8 110.219
H7 C1 H8 107.462

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.